(E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide

C34H32BrClN6O4S — CID 174286262

About (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide

(E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide (PubChem CID 174286262) has the molecular formula C34H32BrClN6O4S and a molecular weight of 736.09 g/mol. Its IUPAC name is (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide
• PubChem CID: 174286262
• Molecular Formula: C34H32BrClN6O4S
• Molecular Weight: 736.09 g/mol
• Exact Mass: 734.11
• IUPAC Name: (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide
• SMILES: COc1ccc(C(=O)/C=C/C(=O)NC2CC(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)C2)c(Br)c1
• InChI: InChI=1S/C34H32BrClN6O4S/c1-17-18(2)47-34-31(17)32(20-5-7-21(36)8-6-20)39-27(33-41-40-19(3)42(33)34)16-30(45)38-23-13-22(14-23)37-29(44)12-11-28(43)25-10-9-24(46-4)15-26(25)35/h5-12,15,22-23,27H,13-14,16H2,1-4H3,(H,37,44)(H,38,45)/b12-11+/t22?,23?,27-/m0/s1
• InChIKey: XIJVRUJZAQAADL-BEBHMDPLSA-N
• XLogP: 6.16
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide?

The IUPAC name of (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide (CID 174286262) is (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide.

What is the SMILES notation for (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide?

The canonical SMILES for (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide is COc1ccc(C(=O)/C=C/C(=O)NC2CC(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)C2)c(Br)c1.

What is the InChIKey of (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide?

The InChIKey is XIJVRUJZAQAADL-BEBHMDPLSA-N. The full InChI is InChI=1S/C34H32BrClN6O4S/c1-17-18(2)47-34-31(17)32(20-5-7-21(36)8-6-20)39-27(33-41-40-19(3)42(33)34)16-30(45)38-23-13-22(14-23)37-29(44)12-11-28(43)25-10-9-24(46-4)15-26(25)35/h5-12,15,22-23,27H,13-14,16H2,1-4H3,(H,37,44)(H,38,45)/b12-11+/t22?,23?,27-/m0/s1.

What are the key properties of (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide?

(E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide has a molecular weight of 736.09 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(2-bromo-4-methoxyphenyl)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-4-oxobut-2-enamide is sourced from PubChem (CID 174286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).